Experiment: 2ML6

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 mM [U-99% 13C; U-99% 15N] protein, 0.03 % sodium azide, 50 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O	0.0798	6	ambient	298
2	4D APSY-HACANH	1.2 mM [U-99% 13C; U-99% 15N] protein, 0.03 % sodium azide, 50 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O	0.0798	6	ambient	298
3	5D APSY-CBCACONH	1.2 mM [U-99% 13C; U-99% 15N] protein, 0.03 % sodium azide, 50 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O	0.0798	6	ambient	298
4	5D APSY-HACACONH	1.2 mM [U-99% 13C; U-99% 15N] protein, 0.03 % sodium azide, 50 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O	0.0798	6	ambient	298
5	3D 1H-13C NOESY aliphatic	1.2 mM [U-99% 13C; U-99% 15N] protein, 0.03 % sodium azide, 50 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O	0.0798	6	ambient	298
6	3D 1H-13C NOESY aromatic	1.2 mM [U-99% 13C; U-99% 15N] protein, 0.03 % sodium azide, 50 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O	0.0798	6	ambient	298
7	3D 1H-15N NOESY	1.2 mM [U-99% 13C; U-99% 15N] protein, 0.03 % sodium azide, 50 mM sodium chloride, 20 mM sodium phosphate	95% H2O/5% D2O	0.0798	6	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
molecular dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert P.
2	collection	CYANA		Guntert P.
3	processing	CYANA		Guntert P.
4	data analysis	CYANA		Guntert P.
5	structure solution	TopSpin		Bruker Biospin
6	collection	TopSpin		Bruker Biospin
7	processing	TopSpin		Bruker Biospin
8	data analysis	TopSpin		Bruker Biospin
9	chemical shift assignment	CARA		Keller and Wuthrich
10	data analysis	CARA		Keller and Wuthrich
11	chemical shift assignment	j-UNIO		Herrmann and Wuthrich
12	structure solution	j-UNIO		Herrmann and Wuthrich
13	peak picking	GAPRO		Hiller
14	geometry optimization	OPALp		Luginbuhl, Guntert, Billeter and Wuthrich
15	refinement	OPALp		Luginbuhl, Guntert, Billeter and Wuthrich

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.